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Equilibrium geometries and electronic properties of Be_nLi (n=2-15) clusters from first principles

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Chinese Physics B 2008年第10期17卷 3687-3695页

作者：雷雪玲祝恒江王先明罗有华 School of Maths-Physics and Information Sciences Xinjiang Normal University Department of Physics East China University of Science and Technology School of Physics and electronics Henan University

This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n=15, by using density-functional theory（DFT） at B3LYP/6-31G（d） level. The lowest-energy structures of Ben and BenLi clusters were determined. The results indicate that a single lithium impurity enhances the stability and chemical reactivity of the beryllium clusters. It finds that the geometries of the host clusters change significantly after the addition of the lithium atom for n ≥8. The lithium impurity prefers to be on the periphery of beryllium clusters, and occupies vertex sites. Both Be4Li, Be9Li, and Be13Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the BenLi clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics.

关键词： BenLi clusters DFT lowest-energy structure electronic property

The exclusive surface and electronic effects of Ni on promoting the activity of Pt towards alkaline hydrogen oxidation

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Nano Research 2022年第7期15卷 5865-5872页

作者： Kuncan Wang Hao Yang Juntao Zhang Guomian Ren Tao Cheng Yong Xu Xiaoqing Huang State Key Laboratory of Physical Chemistry of Solid Surfaces College of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China Institute of Functional Nano&Soft Materials(FUNSOM) Jiangsu Key Laboratory for Carbon-Based Functional Materials&DevicesSoochow UniversitySuzhou 215123China Guangzhou Key Laboratory of Low-Dimensional Materials and Energy Storage Devices Collaborative Innovation Center of Advanced Energy MaterialsSchool of Materials and EnergyGuangdong University of TechnologyGuangzhou 510006China

Ni modification is considered as an efficient strategy for boosting the performance of Pt towards alkaline hydrogen oxidation reaction(HOR),yet its specific role is largely ***,ultrathin Pt nanowires(NWs)are selected as models for revealing the significance of Ni modification on HOR by precisely positioning Ni on distinct positions of Pt *** solely influences the electronic properties of Pt and thus weakens*H adsorption when it is located in the core of PtNi alloyed NWs,leading to a moderate improvement of alkaline HOR *** Ni is distributed in both core and surface of PtNi alloyed NWs,Ni strongly weakens*H adsorption but strengthens*OH *** the other hand,the electronic properties of Pt are hardly influenced when Ni is deposited on the surface of Pt NWs,on which the strong*H and*OH adsorptions lead to the improved HOR *** work reveals the significance of Ni modification on HOR,but also promotes the fundamental researches on catalyst design for fuel cell reactions and beyond.

关键词： ultrathin Pt nanowire surface decoration Ni location electronic property hydrogen oxidation reaction

Review of thermal transport and electronic properties of borophene

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Chinese Physics B 2018年第3期27卷 33-42页

作者： Dengfeng Li Ying Chen Jia He Qiqi Tang Chengyong Zhong Guangqian Ding School of Science Chongqing University of Posts and Telecommunications Chongqing 400065 China

In recent years, two-dimensional boron sheets （borophene） have been experimentally synthesized and theoretically proposed as a promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of some notable electronic properties of borophene, including the superconductivity and topological characters. We then mainly review the basic approaches, thermal transport, as well as the mechanical properties of borophene with different configurations. This review gives a general understanding of some of the crucial thermal transport and electronic properties of borophene, and also calls for further experimental investigations and applications on certain scientific community.

关键词： borophene thermal transport electronic property

Chair-like N_(6)^(6-) in AlN_(3) with high-energy density

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Chinese Physics B 2023年第12期32卷 150-157页

作者：郭世泰徐真真耿延雷芮琦杜殿臣李建福王晓丽 School of Physics and electronic Information Yantai UniversityYantai 264005China School of Physics and electronic Engineering Linyi UniversityLinyi 276005China

The search for stable novel polynitrogen clusters has garnered significant attention in the field of energetic materials due to their potential applications as high-energy-density *** this study,a chair-like N_(6)^(6-) ring with N-N single bonds in the AlN_(3) compound is theoretically predicted through first-principles calculations in conjunction with an unbiased structure searching *** predicted AlN_(3) phase exhibits high kinetic and thermodynamic stability,along with a high energy density of 5.04 kJ/g relative to AlN and N_(2) ***,its detonation velocity and pressure are estimated to reach 12.93 km/s and 1009.63 kbar,*** values are greater than those of TNT and HMX,positioning it as a promising candidate for high-energy-density materials in the field of explosive *** analysis of electronic properties and the related chemical bonding patterns indicates that the compounds are stabilized by both Coulomb interactions and covalent *** importantly,the calculated formation of enthalpy indicates that the N_(6)^(6-)anions within AlN_(3) can be synthesized by compressing AlN and N_(2) at a moderate pressure(46 GPa).These findings present a viable approach for synthesizing and stabilizing the all-nitrogen N_(6)^(6-)anions.

关键词： high pressure aluminum nitride electronic property high-energy-density materials

Structural,electronic,and magnetic properties of CrN under high pressure

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Chinese Physics B 2011年第7期20卷 356-361页

作者：蔺何曾雉 Key Laboratory of Materials Physics Institute of Solid State PhysicsChinese Academy of Sciences Institute of Applied Chemistry Xinjiang University Graduate University of the Chinese Academy of Sciences

The structural, electronic and magnetic properties of CrN under high pressure are investigated by first-principles calculations. The antiferromagnetic orthorhombic structure is identified to be the preferred ground state structure. It possesses a bulk modulus of 252.8 GPa and the nonzero magnetic moment of 2.33 μB per Cr ion, which agree well with the experimental results. CrN undergoes structural and magnetic transitions from an antiferromagnetic rocksalt structure to a non-magnetic Pnma phase at 132 GPa. Under compression, the magnetic moment of the Cr ion reduces rapidly near the equilibrium and phase transition point, and the distribution of the density of states is broadened, but the form of overlap between the orbitals of Cr d and N p remains unchanged. The broadening of the band induces spin flipping, which consequently results in the smaller magnetic moment of the Cr ion.

关键词： CrN pressure electronic property magnetic property

Investigation of the structural, electronic and mechanical properties of CaO–SiO_(2) compound particles in steel based on density functional theory

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International Journal of Minerals,Metallurgy and Materials 2023年第4期30卷 744-755页

作者： Chao Gu Ziyu Lyu Qin Hu Yanping Bao State Key Laboratory of Advanced Metallurgy University of Science and Technology BeijingBeijing 100083China Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing 100083China

CaO–SiO_(2)compounds compromise one of the most common series of oxide particles in liquid steels, which could significantly affect the service performance of the steels as crack initiation sites. However, the structural, electronic, and mechanical properties of the compounds in CaO–SiO_(2)system are still not fully clarified due to the difficulties in the experiments. In this study, a thorough investigation of these properties of CaO–SiO_(2)compound particles in steels was conducted based on first-principles density functional theory. Corresponding phases were determined by thermodynamic calculation, including gamma dicalcium silicate(γ-C2S), alpha-prime(L) dicalcium silicate(αL′-C2S), alpha-prime(H) dicalcium silicate(αH′-C2S), alpha dicalcium silicate(α-C2S), rankinite(C3S2), hatrurite(C3S), wollastonite(CS), and pseudowollastonite(Ps-CS). The results showed that the calculated crystal structures of the eight phases agree well with the experimental results. All the eight phases are stable according to the calculated formation energies, and γ-C2S is the most stable. O atom contributes the most to the reactivity of these phases. The Young’s modulus of the eight phases is in the range of 100.63–132.04 GPa. Poisson’s ratio is in the range of0.249–0.281. This study provided further understanding concerning the CaO–SiO_(2)compound particles in steels and fulfilled the corresponding property database, paving the way for inclusion engineering and design in terms of fracture-resistant steels.

关键词： CaO–SiO_(2) density functional theory structural property electronic property mechanical property

electronic properties of monolayer copper selenide with one-dimensional moirépatterns

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Frontiers of physics 2023年第1期18卷 133-139页

作者： Gefei Niu Jianchen Lu Jianqun Geng Shicheng Li Hui Zhang Wei Xiong Zilin Ruan Yong Zhang Boyu Fu Lei Gao Jinming Cai Faculty of Materials Science and Engineering Kunming University of Science and TechnologyKunming 650093China Faculty of Science Kunming University of Science and TechnologyKunming 650500China

Strain engineering is a vital way to manipulate the electronic properties of two-dimensional(2D)*** a typical representative of transition metal mono-chalcogenides(TMMs),a honeycomb CuSe monolayer features with one-dimensional(1D)moirépatterns owing to the uniaxial strain along one of three equivalent orientations of Cu(111)***,by combining low-temperature scanning tunneling microscopy/spectroscopy(STM/S)experiments and density functional theory(DFT)calculations,we systematically investigate the electronic properties of the strained CuSe monolayer on the Cu(111)*** results show the semiconducting feature of CuSe monolayer with a band gap of 1.28 eV and the 1D periodical modulation of electronic properties by the 1D moiré*** for the uniaxially strained CuSe monolayer,we observed domain boundary and line defects in the CuSe monolayer,where the biaxial-strain and strain-free conditions can be investigated *** measurements for the three different strain regions show that the first peak in conduction band will move downward with the increasing *** calculations based on the three CuSe atomic models with different strain inside reproduced the peak *** present findings not only enrich the fundamental comprehension toward the influence of strain on electronic properties at 2D limit,but also offer the benchmark for the development of 2D semiconductor materials.

关键词： CuSe monolayer scanning tunneling microscopy strain electronic bandgap electronic property

Geometries, stabilities, and electronic properties analysis in In_nNi^((0,±1)) clusters: Molecular modeling and DFT calculations

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Chinese Physics B 2017年第8期26卷 130-139页

作者：史顺平张传瑜赵晓凤李侠闫珉蒋刚 Department of Applied Physics College of Geophysics Chengdu University of Technology Institute of Atomic and Molecular Physics Sichuan University

Density functional theory（DFT） with the B3 LYP method and the SDD basis set is selected to investigate In_nNi,In_nNi^-, and In_nNi~＋（n = 1–14） clusters. For neutral and charged systems, several isomers and different multiplicities are studied with the aim to confirm the most stable structures. The structural evolution of neutral, cationic, and anionic In_nNi clusters, which favors the three-dimensional structures for n = 3–14. The main configurations of the In_nNi isomers are not affected by adding or removing an electron, the order of their stabilities is also nearly not affected. The obtained binding energy exhibits that the Ni-doped In_（13） cluster is the most stable species of all different sized clusters. The calculated fragmentation energy and the second-order energy difference as a function of the cluster size exhibit a pronounced even–odd alternation phenomenon. The electronic properties including energy gap（E_g）, adiabatic electron affinity（AEA）, vertical electron detachment energy（VDE）, adiabatic ionization potential energy（AIP）, and vertical ionization potential energy（VIP） are studied. The total magnetic moments show that the different magnetic moments depend on the number of the In atoms for charged In_nNi. Additionally, the natural population analysis of In_nNi^（（0,±1）clusters is also discussed.

关键词： InnNi(0,±1) clusters stability electronic property density functional theory

Density Functional Theory Study on electronic and Magnetic Properties of Mn-doped （MgO）n （n=2-10） Clusters

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Chinese Journal of Chemical Physics 2013年第1期26卷 35-42,I0003页

作者：王鹏杨明霞张胜利黄世萍田辉平中国石油化工科学研究院北京100083 北京化工大学有机无机复合材料国家重点实验室北京100029

We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.

关键词： Density functional theory MnMgn-1On cluster electronic property Magneticproperty